Computational Chemistry Approach to Interpret the Crystal Violet Adsorption on Golbasi Lignite Activated Carbon

World Multidisciplinary Earth Sciences Symposium 2016

Depci, Tolga^1 ; Sarikaya, Musa^1 ; Prisbrey, Keith A.^2 ; Yucel, Aysegul^1

Department of Mining Engineering, Inonu University, Malatya, Turkey^1

Department of Metallurgical Engineering, University of Utah, Salt Lake City

UT, United States^2

关键词: Ab initio;    Adsorption mechanism;    Crystal violet;    Dye molecule;    Electron transfer process;    Frontier orbital analysis;    Molecular dynamics simulations;    Monolayer coverage;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/44/5/052026/pdf
DOI  :  10.1088/1755-1315/44/5/052026

来源: IOP

【 摘 要 】

In this paper, adsorption mechanism of Crystal Violet (CV) dye from the aqueous solution on the activated carbon prepared from Golbasi lignite was explained and interpreted by a computational chemistry approach and experimental studies. Molecular dynamic simulations and Ab initio frontier orbital analysis indicated relatively high energy and electron transfer processes during adsorption, and molecular dynamics simulations showed CV dye molecules moving around on the activated carbon surface after adsorption, facilitating penetration into cracks and pores. The experimental results supported to molecular dynamic simulation and showed that the monolayer coverage occurred on the activated carbon surface and each CV dye ion had equal sorption activation energy.